5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[(3S)-1-(trideuterio(113C)methylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

About 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[(3S)-1-(trideuterio(113C)methylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[(3S)-1-(trideuterio(113C)methylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide (PubChem CID 169439545) has the molecular formula C22H24FN5O3 and a molecular weight of 429.47 g/mol. Its IUPAC name is 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[(3S)-1-(trideuterio(113C)methylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name	5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[(3S)-1-(trideuterio(113C)methylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
PubChem CID	169439545
Molecular Formula	C22H24FN5O3
Molecular Weight	429.47 g/mol
Exact Mass	429.21
IUPAC Name	5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[(3S)-1-(trideuterio(113C)methylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
SMILES	[2H][13C]([2H])([2H])NC(=O)N1CC[C@H](NC(=O)c2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c2C)C1
InChI	InChI=1S/C22H24FN5O3/c1-11-18(9-16-15-8-13(23)4-5-17(15)27-20(16)29)25-12(2)19(11)21(30)26-14-6-7-28(10-14)22(31)24-3/h4-5,8-9,14,25H,6-7,10H2,1-3H3,(H,24,31)(H,26,30)(H,27,29)/b16-9-/t14-/m0/s1/i3+1D3
InChIKey	FBOXNSFUVQAFTA-ROZIIWTESA-N
XLogP	2.41
TPSA	106.33 Å²
H-Bond Donors	4
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[(3S)-1-(trideuterio(113C)methylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[(3S)-1-(trideuterio(113C)methylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide (CID 169439545) is 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[(3S)-1-(trideuterio(113C)methylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[(3S)-1-(trideuterio(113C)methylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[(3S)-1-(trideuterio(113C)methylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide is [2H][13C]([2H])([2H])NC(=O)N1CC[C@H](NC(=O)c2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c2C)C1.

What is the InChIKey of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[(3S)-1-(trideuterio(113C)methylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide?

The InChIKey is FBOXNSFUVQAFTA-ROZIIWTESA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-11-18(9-16-15-8-13(23)4-5-17(15)27-20(16)29)25-12(2)19(11)21(30)26-14-6-7-28(10-14)22(31)24-3/h4-5,8-9,14,25H,6-7,10H2,1-3H3,(H,24,31)(H,26,30)(H,27,29)/b16-9-/t14-/m0/s1/i3+1D3.

What are the key properties of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[(3S)-1-(trideuterio(113C)methylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide?

5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[(3S)-1-(trideuterio(113C)methylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 2.41, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[(3S)-1-(trideuterio(113C)methylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 169439545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).